# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049442'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 B2 N4 Na2 O2 S4'
_chemical_formula_sum            'C28 H36 B2 N4 Na2 O2 S4'
_chemical_formula_weight         656.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4416(4)
_cell_length_b                   11.0214(7)
_cell_length_c                   20.0676(13)
_cell_angle_alpha                83.276(5)
_cell_angle_beta                 86.959(5)
_cell_angle_gamma                86.536(5)
_cell_volume                     1629.82(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6414
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      70.85

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11474
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         70.85
_reflns_number_total             6129
_reflns_number_gt                5499
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1790P)²+0.5428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6129
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2314
_refine_ls_wR_factor_gt          0.2244
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.50795(17) 0.22161(11) 0.28152(6) 0.0318(3) Uani 1 1 d . . .
Na2 Na 0.01026(16) 0.26712(10) 0.21964(6) 0.0312(3) Uani 1 1 d . . .
S1 S 0.72210(10) 0.13528(6) 0.17528(3) 0.0290(2) Uani 1 1 d . . .
S2 S 0.00333(10) 0.52572(7) 0.17307(4) 0.0333(2) Uani 1 1 d . . .
S3 S 0.17708(10) 0.35270(6) 0.32490(3) 0.0289(2) Uani 1 1 d . . .
S4 S 0.53925(10) -0.03333(7) 0.33380(4) 0.0318(2) Uani 1 1 d . . .
O1 O 0.6591(4) 0.3068(2) 0.36187(13) 0.0425(6) Uani 1 1 d . . .
O2 O 0.1949(3) 0.1919(2) 0.13464(12) 0.0409(6) Uani 1 1 d . . .
N1 N 0.7023(3) 0.3630(2) 0.10790(12) 0.0264(5) Uani 1 1 d . . .
N2 N 0.6399(3) 0.5528(2) 0.17171(11) 0.0262(5) Uani 1 1 d . . .
N3 N 0.1867(3) 0.1248(2) 0.39220(12) 0.0252(5) Uani 1 1 d . . .
N4 N 0.1838(3) -0.0654(2) 0.32855(11) 0.0256(5) Uani 1 1 d . . .
B1 B 0.1457(4) 0.0760(3) 0.32362(16) 0.0256(6) Uani 1 1 d . . .
H1A H 0.0207 0.0962 0.3136 0.031 Uiso 1 1 calc R . .
H1B H 0.2208 0.1155 0.2874 0.031 Uiso 1 1 calc R . .
B2 B 0.6308(5) 0.4110(3) 0.17617(16) 0.0262(6) Uani 1 1 d . . .
H2A H 0.5073 0.3888 0.1861 0.031 Uiso 1 1 calc R . .
H2B H 0.7032 0.3725 0.2124 0.031 Uiso 1 1 calc R . .
C1 C 0.7401(4) 0.2407(3) 0.10527(14) 0.0268(6) Uani 1 1 d . . .
C2 C 0.7952(4) 0.2012(3) 0.04207(15) 0.0316(6) Uani 1 1 d . . .
H2 H 0.8227 0.1184 0.0394 0.038 Uiso 1 1 calc R . .
C3 C 0.8088(5) 0.2820(3) -0.01478(15) 0.0355(7) Uani 1 1 d . . .
H3 H 0.8447 0.2546 -0.0558 0.043 Uiso 1 1 calc R . .
C4 C 0.7678(5) 0.4065(3) -0.01054(16) 0.0381(7) Uani 1 1 d . . .
H4 H 0.7752 0.4634 -0.0485 0.046 Uiso 1 1 calc R . .
C5 C 0.7169(4) 0.4420(3) 0.05048(15) 0.0325(7) Uani 1 1 d . . .
H5 H 0.6904 0.5248 0.0533 0.039 Uiso 1 1 calc R . .
C6 C -0.1979(4) 0.6081(3) 0.17274(14) 0.0272(6) Uani 1 1 d . . .
C7 C -0.2055(5) 0.7364(3) 0.17340(15) 0.0347(7) Uani 1 1 d . . .
H7 H -0.0986 0.7755 0.1747 0.042 Uiso 1 1 calc R . .
C8 C -0.3647(5) 0.8049(3) 0.17225(16) 0.0380(8) Uani 1 1 d . . .
H8 H -0.3664 0.8892 0.1730 0.046 Uiso 1 1 calc R . .
C9 C -0.5249(5) 0.7463(3) 0.16990(16) 0.0381(7) Uani 1 1 d . . .
H9 H -0.6351 0.7908 0.1683 0.046 Uiso 1 1 calc R . .
C10 C -0.5166(4) 0.6232(3) 0.16995(15) 0.0317(6) Uani 1 1 d . . .
H10 H -0.6240 0.5847 0.1687 0.038 Uiso 1 1 calc R . .
C11 C 0.2017(4) 0.0456(3) 0.44917(15) 0.0312(6) Uani 1 1 d . . .
H11 H 0.1928 -0.0374 0.4463 0.037 Uiso 1 1 calc R . .
C12 C 0.2292(5) 0.0820(3) 0.51019(15) 0.0365(7) Uani 1 1 d . . .
H12 H 0.2392 0.0251 0.5481 0.044 Uiso 1 1 calc R . .
C13 C 0.2422(5) 0.2065(3) 0.51463(15) 0.0348(7) Uani 1 1 d . . .
H13 H 0.2616 0.2342 0.5555 0.042 Uiso 1 1 calc R . .
C14 C 0.1977(4) 0.2470(3) 0.39484(14) 0.0256(6) Uani 1 1 d . . .
C15 C 0.2257(4) 0.2871(3) 0.45779(15) 0.0320(7) Uani 1 1 d . . .
H15 H 0.2332 0.3703 0.4605 0.038 Uiso 1 1 calc R . .
C16 C 0.3562(4) -0.1184(3) 0.33149(14) 0.0266(6) Uani 1 1 d . . .
C17 C 0.3768(5) -0.2472(3) 0.33375(16) 0.0363(7) Uani 1 1 d . . .
H17 H 0.4912 -0.2854 0.3378 0.044 Uiso 1 1 calc R . .
C18 C 0.2330(5) -0.3168(3) 0.33017(17) 0.0405(8) Uani 1 1 d . . .
H18 H 0.2500 -0.4013 0.3310 0.049 Uiso 1 1 calc R . .
C19 C 0.0610(5) -0.2611(3) 0.32524(17) 0.0402(8) Uani 1 1 d . . .
H19 H -0.0382 -0.3075 0.3225 0.048 Uiso 1 1 calc R . .
C20 C 0.6708(6) 0.4366(3) 0.3585(2) 0.0463(9) Uani 1 1 d . . .
H20A H 0.5523 0.4775 0.3539 0.056 Uiso 1 1 calc R . .
H20B H 0.7480 0.4663 0.3203 0.056 Uiso 1 1 calc R . .
C21 C 0.7493(8) 0.4608(4) 0.4234(2) 0.0680(13) Uani 1 1 d . . .
H21A H 0.8778 0.4712 0.4171 0.082 Uiso 1 1 calc R . .
H21B H 0.6916 0.5338 0.4396 0.082 Uiso 1 1 calc R . .
C22 C 0.7132(6) 0.3512(4) 0.4714(2) 0.0569(10) Uani 1 1 d . . .
H22A H 0.5985 0.3616 0.4959 0.068 Uiso 1 1 calc R . .
H22B H 0.8078 0.3342 0.5031 0.068 Uiso 1 1 calc R . .
C23 C 0.7100(5) 0.2504(3) 0.42654(18) 0.0429(8) Uani 1 1 d . . .
H23A H 0.8281 0.2086 0.4232 0.051 Uiso 1 1 calc R . .
H23B H 0.6238 0.1912 0.4447 0.051 Uiso 1 1 calc R . .
C24 C 0.2510(5) 0.2564(3) 0.07157(17) 0.0389(7) Uani 1 1 d . . .
H24A H 0.3579 0.3003 0.0764 0.047 Uiso 1 1 calc R . .
H24B H 0.1562 0.3148 0.0551 0.047 Uiso 1 1 calc R . .
C25 C 0.2913(5) 0.1603(4) 0.02321(18) 0.0451(8) Uani 1 1 d . . .
H25A H 0.1846 0.1459 0.0001 0.054 Uiso 1 1 calc R . .
H25B H 0.3865 0.1843 -0.0097 0.054 Uiso 1 1 calc R . .
C26 C 0.3499(5) 0.0493(4) 0.06934(18) 0.0452(8) Uani 1 1 d . . .
H26A H 0.4771 0.0494 0.0777 0.054 Uiso 1 1 calc R . .
H26B H 0.3270 -0.0253 0.0508 0.054 Uiso 1 1 calc R . .
C27 C 0.2331(5) 0.0626(3) 0.13368(18) 0.0404(8) Uani 1 1 d . . .
H27A H 0.1224 0.0207 0.1330 0.049 Uiso 1 1 calc R . .
H27B H 0.2975 0.0284 0.1730 0.049 Uiso 1 1 calc R . .
C28 C 0.0405(4) -0.1365(3) 0.32443(15) 0.0326(7) Uani 1 1 d . . .
H28 H -0.0745 -0.0989 0.3210 0.039 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.329(3) . ?
Na1 S1 2.8144(14) . ?
Na1 S4 2.8821(14) . ?
Na1 S3 2.9232(14) . ?
Na1 Na2 3.9185(18) 1_655 ?
Na1 Na2 3.9532(17) . ?
Na2 O2 2.330(3) . ?
Na2 S3 2.7891(13) . ?
Na2 S2 2.8919(14) . ?
Na2 S1 2.8955(14) 1_455 ?
Na2 Na1 3.9185(18) 1_455 ?
S1 C1 1.720(3) . ?
S1 Na2 2.8955(14) 1_655 ?
S2 C6 1.704(3) . ?
O1 C23 1.431(4) . ?
O1 C20 1.431(4) . ?
O2 C24 1.432(4) . ?
O2 C27 1.439(4) . ?
N1 C5 1.364(4) . ?
N1 C1 1.366(4) . ?
N1 B2 1.581(4) . ?
N2 C10 1.360(4) 1_655 ?
N2 C6 1.387(4) 1_655 ?
N2 B2 1.560(4) . ?
N3 C11 1.360(4) . ?
N3 C14 1.362(4) . ?
N3 B1 1.585(4) . ?
N4 C28 1.373(4) . ?
N4 C16 1.379(4) . ?
N4 B1 1.559(4) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
C1 C2 1.421(4) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 N2 1.387(4) 1_455 ?
C6 C7 1.413(4) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.360(4) 1_455 ?
C10 H10 0.9300 . ?
C11 C12 1.361(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9300 . ?
C13 C15 1.367(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(4) . ?
C17 C18 1.363(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C28 1.371(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.514(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.481(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.511(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.525(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.502(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.534(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 S1 116.44(8) . . ?
O1 Na1 S4 100.26(7) . . ?
S1 Na1 S4 81.70(4) . . ?
O1 Na1 S3 88.66(7) . . ?
S1 Na1 S3 148.03(5) . . ?
S4 Na1 S3 114.67(4) . . ?
O1 Na1 Na2 69.99(8) . 1_655 ?
S1 Na1 Na2 47.53(3) . 1_655 ?
S4 Na1 Na2 99.20(4) . 1_655 ?
S3 Na1 Na2 142.87(4) . 1_655 ?
O1 Na1 Na2 133.24(8) . . ?
S1 Na1 Na2 106.41(4) . . ?
S4 Na1 Na2 103.66(4) . . ?
S3 Na1 Na2 44.82(3) . . ?
Na2 Na1 Na2 141.94(5) 1_655 . ?
O2 Na2 S3 117.64(8) . . ?
O2 Na2 S2 99.76(7) . . ?
S3 Na2 S2 80.04(4) . . ?
O2 Na2 S1 87.71(7) . 1_455 ?
S3 Na2 S1 148.70(5) . 1_455 ?
S2 Na2 S1 115.41(4) . 1_455 ?
O2 Na2 Na1 133.49(8) . 1_455 ?
S3 Na2 Na1 106.29(4) . 1_455 ?
S2 Na2 Na1 102.17(4) . 1_455 ?
S1 Na2 Na1 45.81(3) 1_455 1_455 ?
O2 Na2 Na1 71.69(7) . . ?
S3 Na2 Na1 47.63(3) . . ?
S2 Na2 Na1 99.36(4) . . ?
S1 Na2 Na1 142.28(4) 1_455 . ?
Na1 Na2 Na1 141.94(5) 1_455 . ?
C1 S1 Na1 113.62(10) . . ?
C1 S1 Na2 82.88(10) . 1_655 ?
Na1 S1 Na2 86.66(4) . 1_655 ?
C6 S2 Na2 118.93(11) . . ?
Na2 S3 Na1 87.55(4) . . ?
C23 O1 C20 109.6(3) . . ?
C23 O1 Na1 127.9(2) . . ?
C20 O1 Na1 120.7(2) . . ?
C24 O2 C27 110.0(2) . . ?
C24 O2 Na2 127.5(2) . . ?
C27 O2 Na2 121.1(2) . . ?
C5 N1 C1 119.5(2) . . ?
C5 N1 B2 120.4(2) . . ?
C1 N1 B2 120.0(2) . . ?
C10 N2 C6 119.3(3) 1_655 1_655 ?
C10 N2 B2 118.8(2) 1_655 . ?
C6 N2 B2 121.8(2) 1_655 . ?
C11 N3 C14 119.8(2) . . ?
C11 N3 B1 120.2(2) . . ?
C14 N3 B1 119.9(2) . . ?
C28 N4 C16 120.0(2) . . ?
C28 N4 B1 117.8(2) . . ?
C16 N4 B1 122.0(2) . . ?
N4 B1 N3 110.3(2) . . ?
N4 B1 H1A 109.6 . . ?
N3 B1 H1A 109.6 . . ?
N4 B1 H1B 109.6 . . ?
N3 B1 H1B 109.6 . . ?
H1A B1 H1B 108.1 . . ?
N2 B2 N1 110.7(2) . . ?
N2 B2 H2A 109.5 . . ?
N1 B2 H2A 109.5 . . ?
N2 B2 H2B 109.5 . . ?
N1 B2 H2B 109.5 . . ?
H2A B2 H2B 108.1 . . ?
N1 C1 C2 118.0(3) . . ?
N1 C1 S1 122.2(2) . . ?
C2 C1 S1 119.8(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 N1 123.7(3) . . ?
C4 C5 H5 118.2 . . ?
N1 C5 H5 118.2 . . ?
N2 C6 C7 117.4(3) 1_455 . ?
N2 C6 S2 121.7(2) 1_455 . ?
C7 C6 S2 120.9(2) . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 N2 123.7(3) . 1_455 ?
C9 C10 H10 118.1 . . ?
N2 C10 H10 118.1 1_455 . ?
N3 C11 C12 123.2(3) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C15 C13 C12 118.9(3) . . ?
C15 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N3 C14 C15 118.0(3) . . ?
C13 C15 C14 121.6(3) . . ?
C13 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N4 C16 C17 117.6(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C28 C19 C18 118.6(3) . . ?
C28 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
O1 C20 C21 106.5(3) . . ?
O1 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
O1 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C22 C21 C20 105.1(4) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 103.3(3) . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
O1 C23 C22 107.0(3) . . ?
O1 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
O1 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
O2 C24 C25 106.5(3) . . ?
O2 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 C24 102.5(3) . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C24 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C25 C26 C27 103.1(3) . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
O2 C27 C26 105.7(3) . . ?
O2 C27 H27A 110.6 . . ?
C26 C27 H27A 110.6 . . ?
O2 C27 H27B 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C19 C28 N4 122.3(3) . . ?
C19 C28 H28 118.9 . . ?
N4 C28 H28 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Na1 Na2 O2 157.15(12) . . . . ?
S1 Na1 Na2 O2 1.07(7) . . . . ?
S4 Na1 Na2 O2 -84.15(7) . . . . ?
S3 Na1 Na2 O2 164.45(8) . . . . ?
Na2 Na1 Na2 O2 41.11(10) 1_655 . . . ?
O1 Na1 Na2 S3 -7.29(10) . . . . ?
S1 Na1 Na2 S3 -163.38(5) . . . . ?
S4 Na1 Na2 S3 111.40(5) . . . . ?
Na2 Na1 Na2 S3 -123.33(8) 1_655 . . . ?
O1 Na1 Na2 S2 59.89(11) . . . . ?
S1 Na1 Na2 S2 -96.19(4) . . . . ?
S4 Na1 Na2 S2 178.59(4) . . . . ?
S3 Na1 Na2 S2 67.18(4) . . . . ?
Na2 Na1 Na2 S2 -56.15(9) 1_655 . . . ?
O1 Na1 Na2 S1 -142.61(11) . . . 1_455 ?
S1 Na1 Na2 S1 61.31(8) . . . 1_455 ?
S4 Na1 Na2 S1 -23.91(9) . . . 1_455 ?
S3 Na1 Na2 S1 -135.32(8) . . . 1_455 ?
Na2 Na1 Na2 S1 101.35(9) 1_655 . . 1_455 ?
O1 Na1 Na2 Na1 -63.96(14) . . . 1_455 ?
S1 Na1 Na2 Na1 139.96(6) . . . 1_455 ?
S4 Na1 Na2 Na1 54.74(9) . . . 1_455 ?
S3 Na1 Na2 Na1 -56.67(8) . . . 1_455 ?
Na2 Na1 Na2 Na1 180.0 1_655 . . 1_455 ?
O1 Na1 S1 C1 -93.99(13) . . . . ?
S4 Na1 S1 C1 168.62(11) . . . . ?
S3 Na1 S1 C1 44.36(14) . . . . ?
Na2 Na1 S1 C1 -80.73(11) 1_655 . . . ?
Na2 Na1 S1 C1 66.75(11) . . . . ?
O1 Na1 S1 Na2 -13.26(8) . . . 1_655 ?
S4 Na1 S1 Na2 -110.65(4) . . . 1_655 ?
S3 Na1 S1 Na2 125.09(9) . . . 1_655 ?
Na2 Na1 S1 Na2 147.48(5) . . . 1_655 ?
O2 Na2 S2 C6 133.77(13) . . . . ?
S3 Na2 S2 C6 -109.63(12) . . . . ?
S1 Na2 S2 C6 41.65(12) 1_455 . . . ?
Na1 Na2 S2 C6 -4.95(12) 1_455 . . . ?
Na1 Na2 S2 C6 -153.37(11) . . . . ?
O2 Na2 S3 Na1 -16.70(8) . . . . ?
S2 Na2 S3 Na1 -112.57(4) . . . . ?
S1 Na2 S3 Na1 124.09(9) 1_455 . . . ?
Na1 Na2 S3 Na1 147.55(5) 1_455 . . . ?
O1 Na1 S3 Na2 174.69(7) . . . . ?
S1 Na1 S3 Na2 31.22(9) . . . . ?
S4 Na1 S3 Na2 -84.63(5) . . . . ?
Na2 Na1 S3 Na2 121.43(8) 1_655 . . . ?
S1 Na1 O1 C23 -99.5(3) . . . . ?
S4 Na1 O1 C23 -13.8(3) . . . . ?
S3 Na1 O1 C23 101.1(3) . . . . ?
Na2 Na1 O1 C23 -109.9(3) 1_655 . . . ?
Na2 Na1 O1 C23 106.2(3) . . . . ?
S1 Na1 O1 C20 97.3(3) . . . . ?
S4 Na1 O1 C20 -176.9(3) . . . . ?
S3 Na1 O1 C20 -62.1(3) . . . . ?
Na2 Na1 O1 C20 86.9(3) 1_655 . . . ?
Na2 Na1 O1 C20 -56.9(3) . . . . ?
S3 Na2 O2 C24 -95.7(3) . . . . ?
S2 Na2 O2 C24 -11.9(3) . . . . ?
S1 Na2 O2 C24 103.5(3) 1_455 . . . ?
Na1 Na2 O2 C24 105.3(3) 1_455 . . . ?
Na1 Na2 O2 C24 -108.6(3) . . . . ?
S3 Na2 O2 C27 99.2(2) . . . . ?
S2 Na2 O2 C27 -177.0(2) . . . . ?
S1 Na2 O2 C27 -61.7(2) 1_455 . . . ?
Na1 Na2 O2 C27 -59.8(3) 1_455 . . . ?
Na1 Na2 O2 C27 86.2(2) . . . . ?
C28 N4 B1 N3 115.2(3) . . . . ?
C16 N4 B1 N3 -70.0(3) . . . . ?
C11 N3 B1 N4 -16.5(4) . . . . ?
C14 N3 B1 N4 166.8(2) . . . . ?
C10 N2 B2 N1 109.7(3) 1_655 . . . ?
C6 N2 B2 N1 -73.5(3) 1_655 . . . ?
C5 N1 B2 N2 -17.0(4) . . . . ?
C1 N1 B2 N2 166.8(2) . . . . ?
C5 N1 C1 C2 0.6(4) . . . . ?
B2 N1 C1 C2 176.8(3) . . . . ?
C5 N1 C1 S1 -179.1(2) . . . . ?
B2 N1 C1 S1 -2.9(4) . . . . ?
Na1 S1 C1 N1 18.7(3) . . . . ?
Na2 S1 C1 N1 -64.5(2) 1_655 . . . ?
Na1 S1 C1 C2 -161.0(2) . . . . ?
Na2 S1 C1 C2 115.8(3) 1_655 . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 C3 179.1(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
B2 N1 C5 C4 -176.3(3) . . . . ?
Na2 S2 C6 N2 -22.2(3) . . . 1_455 ?
Na2 S2 C6 C7 157.9(2) . . . . ?
N2 C6 C7 C8 -0.8(4) 1_455 . . . ?
S2 C6 C7 C8 179.1(2) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 N2 -0.5(5) . . . 1_455 ?
C14 N3 C11 C12 -0.5(5) . . . . ?
B1 N3 C11 C12 -177.2(3) . . . . ?
N3 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C15 0.4(5) . . . . ?
C11 N3 C14 C15 0.3(4) . . . . ?
B1 N3 C14 C15 177.0(3) . . . . ?
C12 C13 C15 C14 -0.6(5) . . . . ?
N3 C14 C15 C13 0.2(5) . . . . ?
C28 N4 C16 C17 -3.3(4) . . . . ?
B1 N4 C16 C17 -178.0(3) . . . . ?
N4 C16 C17 C18 2.8(4) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C28 -0.3(5) . . . . ?
C23 O1 C20 C21 5.0(4) . . . . ?
Na1 O1 C20 C21 170.9(3) . . . . ?
O1 C20 C21 C22 -21.5(5) . . . . ?
C20 C21 C22 C23 28.6(5) . . . . ?
C20 O1 C23 C22 13.3(4) . . . . ?
Na1 O1 C23 C22 -151.4(3) . . . . ?
C21 C22 C23 O1 -26.2(4) . . . . ?
C27 O2 C24 C25 12.2(4) . . . . ?
Na2 O2 C24 C25 -154.3(2) . . . . ?
O2 C24 C25 C26 -29.5(4) . . . . ?
C24 C25 C26 C27 34.4(4) . . . . ?
C24 O2 C27 C26 9.9(4) . . . . ?
Na2 O2 C27 C26 177.4(2) . . . . ?
C25 C26 C27 O2 -28.2(4) . . . . ?
C18 C19 C28 N4 -0.2(5) . . . . ?
C16 N4 C28 C19 2.1(4) . . . . ?
B1 N4 C28 C19 177.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.85
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.193
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1049443'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 B2 N4 O2 S4 Sr'
_chemical_formula_sum            'C28 H36 B2 N4 O2 S4 Sr'
_chemical_formula_weight         698.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0091(12)
_cell_length_b                   11.7200(9)
_cell_length_c                   14.443(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.400(16)
_cell_angle_gamma                90
_cell_volume                     1623.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3240
_cell_measurement_theta_min      3.2337
_cell_measurement_theta_max      28.9391

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7191
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         29.00
_reflns_number_total             3703
_reflns_number_gt                3125
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0280P)²+1.7333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3703
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.0000 0.0000 0.01984(9) Uani 1 2 d S . .
S1 S 0.21217(7) -0.10118(6) -0.08868(6) 0.02908(16) Uani 1 1 d . . .
S2 S 0.48996(7) 0.07570(6) -0.20140(5) 0.02791(16) Uani 1 1 d . . .
O1 O 0.54998(18) -0.19865(16) -0.04555(15) 0.0301(4) Uani 1 1 d . . .
N1 N 0.0627(2) 0.07310(18) -0.21726(16) 0.0211(4) Uani 1 1 d . . .
N2 N 0.2195(2) 0.00795(17) -0.29398(15) 0.0205(4) Uani 1 1 d . . .
B1 B 0.1912(3) 0.1063(2) -0.2315(2) 0.0217(6) Uani 1 1 d . . .
H1A H 0.2730 0.1171 -0.1624 0.026 Uiso 1 1 calc R . .
H1B H 0.1722 0.1773 -0.2706 0.026 Uiso 1 1 calc R . .
C1 C 0.0689(2) -0.0144(2) -0.15203(19) 0.0228(5) Uani 1 1 d . . .
C2 C -0.0486(3) -0.0331(3) -0.1386(2) 0.0357(7) Uani 1 1 d . . .
H2 H -0.0476 -0.0933 -0.0964 0.043 Uiso 1 1 calc R . .
C3 C -0.1634(3) 0.0358(3) -0.1865(3) 0.0447(8) Uani 1 1 d . . .
H3 H -0.2392 0.0232 -0.1761 0.054 Uiso 1 1 calc R . .
C4 C -0.1657(3) 0.1246(3) -0.2509(3) 0.0403(8) Uani 1 1 d . . .
H4 H -0.2428 0.1725 -0.2838 0.048 Uiso 1 1 calc R . .
C5 C -0.0538(3) 0.1405(2) -0.2651(2) 0.0304(6) Uani 1 1 d . . .
H5 H -0.0563 0.1995 -0.3091 0.037 Uiso 1 1 calc R . .
C6 C 0.1110(3) -0.0572(2) -0.3641(2) 0.0275(6) Uani 1 1 d . . .
H6 H 0.0223 -0.0408 -0.3749 0.033 Uiso 1 1 calc R . .
C7 C 0.1260(3) -0.1452(3) -0.4191(2) 0.0352(7) Uani 1 1 d . . .
H7 H 0.0490 -0.1867 -0.4678 0.042 Uiso 1 1 calc R . .
C8 C 0.2591(3) -0.1715(3) -0.4006(2) 0.0372(7) Uani 1 1 d . . .
H8 H 0.2732 -0.2334 -0.4345 0.045 Uiso 1 1 calc R . .
C9 C 0.3686(3) -0.1057(3) -0.3323(2) 0.0333(6) Uani 1 1 d . . .
H9 H 0.4576 -0.1232 -0.3203 0.040 Uiso 1 1 calc R . .
C10 C 0.3505(3) -0.0113(2) -0.27922(19) 0.0225(5) Uani 1 1 d . . .
C11 C 0.5286(4) -0.3010(3) 0.0002(4) 0.0641(12) Uani 1 1 d . . .
H11A H 0.5337 -0.2830 0.0676 0.077 Uiso 1 1 calc R . .
H11B H 0.4368 -0.3318 -0.0469 0.077 Uiso 1 1 calc R . .
C12 C 0.6300(5) -0.3818(4) 0.0160(4) 0.0791(15) Uani 1 1 d . . .
H12A H 0.5907 -0.4410 -0.0377 0.095 Uiso 1 1 calc R . .
H12B H 0.6664 -0.4169 0.0854 0.095 Uiso 1 1 calc R . .
C13 C 0.7444(3) -0.3196(3) 0.0080(3) 0.0496(9) Uani 1 1 d . . .
H13A H 0.7838 -0.3666 -0.0259 0.060 Uiso 1 1 calc R . .
H13B H 0.8181 -0.2964 0.0776 0.060 Uiso 1 1 calc R . .
C14 C 0.6690(3) -0.2171(3) -0.0599(3) 0.0406(7) Uani 1 1 d . . .
H14A H 0.7293 -0.1506 -0.0372 0.049 Uiso 1 1 calc R . .
H14B H 0.6395 -0.2320 -0.1340 0.049 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.5517(18) 3_655 ?
Sr1 O1 2.5517(18) . ?
Sr1 S2 2.9909(10) . ?
Sr1 S2 2.9909(10) 3_655 ?
Sr1 S1 3.0171(8) 3_655 ?
Sr1 S1 3.0171(8) . ?
S1 C1 1.716(3) . ?
S2 C10 1.722(3) . ?
O1 C14 1.440(3) . ?
O1 C11 1.443(4) . ?
N1 C5 1.370(3) . ?
N1 C1 1.371(3) . ?
N1 B1 1.575(3) . ?
N2 C6 1.359(3) . ?
N2 C10 1.369(3) . ?
N2 B1 1.586(3) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
C1 C2 1.416(4) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.360(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.395(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.507(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.515(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O1 180.00(9) 3_655 . ?
O1 Sr1 S2 94.04(5) 3_655 . ?
O1 Sr1 S2 85.96(5) . . ?
O1 Sr1 S2 85.96(5) 3_655 3_655 ?
O1 Sr1 S2 94.04(5) . 3_655 ?
S2 Sr1 S2 180.0 . 3_655 ?
O1 Sr1 S1 81.16(4) 3_655 3_655 ?
O1 Sr1 S1 98.84(4) . 3_655 ?
S2 Sr1 S1 79.98(3) . 3_655 ?
S2 Sr1 S1 100.02(3) 3_655 3_655 ?
O1 Sr1 S1 98.84(4) 3_655 . ?
O1 Sr1 S1 81.16(4) . . ?
S2 Sr1 S1 100.02(3) . . ?
S2 Sr1 S1 79.98(3) 3_655 . ?
S1 Sr1 S1 180.00(2) 3_655 . ?
C1 S1 Sr1 119.50(9) . . ?
C10 S2 Sr1 93.13(8) . . ?
C14 O1 C11 107.8(2) . . ?
C14 O1 Sr1 120.04(17) . . ?
C11 O1 Sr1 122.4(2) . . ?
C5 N1 C1 119.8(2) . . ?
C5 N1 B1 118.0(2) . . ?
C1 N1 B1 122.0(2) . . ?
C6 N2 C10 119.8(2) . . ?
C6 N2 B1 119.0(2) . . ?
C10 N2 B1 121.2(2) . . ?
N1 B1 N2 109.6(2) . . ?
N1 B1 H1A 109.8 . . ?
N2 B1 H1A 109.8 . . ?
N1 B1 H1B 109.8 . . ?
N2 B1 H1B 109.8 . . ?
H1A B1 H1B 108.2 . . ?
N1 C1 C2 118.0(2) . . ?
N1 C1 S1 122.17(18) . . ?
C2 C1 S1 119.9(2) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 N1 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
N1 C5 H5 118.7 . . ?
N2 C6 C7 123.1(2) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N2 C10 C9 117.5(2) . . ?
N2 C10 S2 122.54(19) . . ?
C9 C10 S2 119.91(19) . . ?
C12 C11 O1 109.9(3) . . ?
C12 C11 H11A 109.7 . . ?
O1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 106.9(3) . . ?
C11 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 102.7(3) . . ?
C12 C13 H13A 111.2 . . ?
C14 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
O1 C14 C13 105.9(2) . . ?
O1 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
O1 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sr1 S1 C1 30.98(11) 3_655 . . . ?
O1 Sr1 S1 C1 -149.02(11) . . . . ?
S2 Sr1 S1 C1 -64.75(10) . . . . ?
S2 Sr1 S1 C1 115.25(10) 3_655 . . . ?
S1 Sr1 S1 C1 108(100) 3_655 . . . ?
O1 Sr1 S2 C10 -118.05(10) 3_655 . . . ?
O1 Sr1 S2 C10 61.95(10) . . . . ?
S2 Sr1 S2 C10 -6(100) 3_655 . . . ?
S1 Sr1 S2 C10 161.67(9) 3_655 . . . ?
S1 Sr1 S2 C10 -18.33(9) . . . . ?
O1 Sr1 O1 C14 -159(100) 3_655 . . . ?
S2 Sr1 O1 C14 57.92(19) . . . . ?
S2 Sr1 O1 C14 -122.08(19) 3_655 . . . ?
S1 Sr1 O1 C14 -21.27(19) 3_655 . . . ?
S1 Sr1 O1 C14 158.73(19) . . . . ?
O1 Sr1 O1 C11 -17(100) 3_655 . . . ?
S2 Sr1 O1 C11 -160.3(2) . . . . ?
S2 Sr1 O1 C11 19.7(2) 3_655 . . . ?
S1 Sr1 O1 C11 120.5(2) 3_655 . . . ?
S1 Sr1 O1 C11 -59.5(2) . . . . ?
C5 N1 B1 N2 -116.5(2) . . . . ?
C1 N1 B1 N2 69.0(3) . . . . ?
C6 N2 B1 N1 28.8(3) . . . . ?
C10 N2 B1 N1 -151.8(2) . . . . ?
C5 N1 C1 C2 1.4(3) . . . . ?
B1 N1 C1 C2 175.8(2) . . . . ?
C5 N1 C1 S1 -179.41(19) . . . . ?
B1 N1 C1 S1 -5.0(3) . . . . ?
Sr1 S1 C1 N1 38.5(2) . . . . ?
Sr1 S1 C1 C2 -142.30(19) . . . . ?
N1 C1 C2 C3 -1.9(4) . . . . ?
S1 C1 C2 C3 178.9(2) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
B1 N1 C5 C4 -174.7(3) . . . . ?
C10 N2 C6 C7 2.5(4) . . . . ?
B1 N2 C6 C7 -178.2(3) . . . . ?
N2 C6 C7 C8 1.7(4) . . . . ?
C6 C7 C8 C9 -3.0(4) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C6 N2 C10 C9 -5.0(3) . . . . ?
B1 N2 C10 C9 175.6(2) . . . . ?
C6 N2 C10 S2 173.85(19) . . . . ?
B1 N2 C10 S2 -5.5(3) . . . . ?
C8 C9 C10 N2 3.8(4) . . . . ?
C8 C9 C10 S2 -175.1(2) . . . . ?
Sr1 S2 C10 N2 69.4(2) . . . . ?
Sr1 S2 C10 C9 -111.7(2) . . . . ?
C14 O1 C11 C12 0.6(5) . . . . ?
Sr1 O1 C11 C12 -145.1(3) . . . . ?
O1 C11 C12 C13 15.6(5) . . . . ?
C11 C12 C13 C14 -24.6(5) . . . . ?
C11 O1 C14 C13 -16.4(3) . . . . ?
Sr1 O1 C14 C13 130.3(2) . . . . ?
C12 C13 C14 O1 24.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.861
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.861
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1049444'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_audit_creation_date             2015-05-28
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.05.19 svn.r3182 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 B2 Ba N4 O3 S4'
_chemical_formula_sum            'C32 H44 B2 Ba N4 O3 S4'
_chemical_formula_weight         819.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7544(7)
_cell_length_b                   17.7876(6)
_cell_length_c                   20.3426(6)
_cell_angle_alpha                90
_cell_angle_beta                 132.543(2)
_cell_angle_gamma                90
_cell_volume                     3666.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5683
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.497
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6060
_reflns_number_total             7159
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6469(11) 0.3531(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H) groups
3. Rigid body (RIGU) restrains
 O2, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B), B2(H2A,H2B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.25230(2) -0.23828(2) 0.25346(2) 0.01789(7) Uani 1 1 d . . . . .
S1 S 0.51284(10) -0.21570(7) 0.28106(8) 0.0252(3) Uani 1 1 d . . . . .
S2 S 0.20800(11) -0.06637(7) 0.29623(8) 0.0251(3) Uani 1 1 d . . . . .
S3 S 0.39769(11) -0.41333(7) 0.31118(8) 0.0264(3) Uani 1 1 d . . . . .
S4 S 0.05661(11) -0.26435(7) 0.28994(8) 0.0258(3) Uani 1 1 d . . . . .
B1 B 0.3802(4) -0.0647(3) 0.2467(4) 0.0215(11) Uani 1 1 d . . . . .
H1A H 0.4065 -0.0583 0.2132 0.026 Uiso 1 1 calc R . . . .
H1B H 0.3171 -0.1056 0.2197 0.026 Uiso 1 1 calc R . . . .
B2 B 0.1232(5) -0.4136(3) 0.2545(4) 0.0217(11) Uani 1 1 d . . . . .
H2A H 0.0292 -0.4194 0.2191 0.026 Uiso 1 1 calc R . . . .
H2B H 0.1357 -0.3730 0.2289 0.026 Uiso 1 1 calc R . . . .
N1 N 0.5046(3) -0.0857(2) 0.3457(2) 0.0195(9) Uani 1 1 d . . . . .
N2 N 0.3128(3) 0.0088(2) 0.2405(2) 0.0178(8) Uani 1 1 d . . . . .
N3 N 0.1799(3) -0.48727(18) 0.2518(2) 0.0159(7) Uani 1 1 d . . . . .
N4 N 0.1955(3) -0.3931(2) 0.3554(2) 0.0193(9) Uani 1 1 d . . . . .
O1 O 0.4293(3) -0.2347(2) 0.43424(15) 0.0320(8) Uani 1 1 d . . . . .
O2 O 0.1765(3) -0.2958(2) 0.09668(19) 0.0313(8) Uani 1 1 d . U . . .
O3 O 0.0105(3) -0.1777(2) 0.10306(19) 0.0299(8) Uani 1 1 d . . . . .
C1 C 0.5500(4) -0.0378(3) 0.4135(3) 0.0258(11) Uani 1 1 d . . . . .
H1 H 0.4987 0.0036 0.4012 0.031 Uiso 1 1 calc R . . . .
C2 C 0.6683(4) -0.0481(3) 0.4991(3) 0.0343(14) Uani 1 1 d . . . . .
H2 H 0.6973 -0.0146 0.5443 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7430(5) -0.1101(3) 0.5158(3) 0.0374(14) Uani 1 1 d . . . . .
H3 H 0.8246 -0.1181 0.5728 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6973(4) -0.1593(3) 0.4493(3) 0.0284(12) Uani 1 1 d . . . . .
H4 H 0.7490 -0.2003 0.4612 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5730(4) -0.1493(3) 0.3624(3) 0.0227(11) Uani 1 1 d . . . . .
C6 C 0.3338(4) 0.0728(3) 0.2136(3) 0.0225(11) Uani 1 1 d . . . . .
H6 H 0.3941 0.0710 0.2068 0.027 Uiso 1 1 calc R . . . .
C7 C 0.2695(4) 0.1390(3) 0.1966(3) 0.0233(11) Uani 1 1 d . . . . .
H7 H 0.2847 0.1815 0.1780 0.028 Uiso 1 1 calc R . . . .
C8 C 0.1806(4) 0.1405(3) 0.2082(3) 0.0255(11) Uani 1 1 d . . . . .
H8 H 0.1340 0.1843 0.1963 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1620(4) 0.0781(3) 0.2370(3) 0.0237(10) Uani 1 1 d . . . . .
H9 H 0.1030 0.0804 0.2450 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2290(4) 0.0097(2) 0.2552(3) 0.0186(9) Uani 1 1 d . . . . .
C11 C 0.2968(4) -0.4898(2) 0.2699(3) 0.0173(10) Uani 1 1 d . . . . .
C12 C 0.3296(4) -0.5587(2) 0.2547(3) 0.0238(10) Uani 1 1 d . . . . .
H12 H 0.4057 -0.5614 0.2640 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2545(4) -0.6209(3) 0.2271(3) 0.0273(12) Uani 1 1 d . . . . .
H13 H 0.2793 -0.6654 0.2179 0.033 Uiso 1 1 calc R . . . .
C14 C 0.1384(4) -0.6184(3) 0.2122(3) 0.0256(11) Uani 1 1 d . . . . .
H14 H 0.0860 -0.6608 0.1944 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1073(4) -0.5514(3) 0.2252(3) 0.0211(11) Uani 1 1 d . . . . .
H15 H 0.0308 -0.5488 0.2154 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2850(4) -0.4406(3) 0.4240(3) 0.0220(11) Uani 1 1 d . . . . .
H16 H 0.3140 -0.4816 0.4129 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3347(5) -0.4305(3) 0.5093(3) 0.0318(13) Uani 1 1 d . . . . .
H17 H 0.3977 -0.4632 0.5550 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2889(5) -0.3707(3) 0.5255(3) 0.0324(13) Uani 1 1 d . . . . .
H18 H 0.3176 -0.3638 0.5816 0.039 Uiso 1 1 calc R . . . .
C19 C 0.2012(4) -0.3220(3) 0.4578(3) 0.0306(12) Uani 1 1 d . . . . .
H19 H 0.1702 -0.2819 0.4687 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1555(4) -0.3303(3) 0.3716(3) 0.0228(11) Uani 1 1 d . . . . .
C21 C 0.5430(4) -0.2830(3) 0.4924(3) 0.0402(15) Uani 1 1 d . . . . .
H21A H 0.5923 -0.2845 0.4741 0.048 Uiso 1 1 calc R . . . .
H21B H 0.5165 -0.3338 0.4916 0.048 Uiso 1 1 calc R . . . .
C22 C 0.6263(5) -0.2486(4) 0.5853(4) 0.0486(18) Uani 1 1 d . . . . .
H22A H 0.6770 -0.2867 0.6315 0.058 Uiso 1 1 calc R . . . .
H22B H 0.6857 -0.2105 0.5956 0.058 Uiso 1 1 calc R . . . .
C23 C 0.5227(5) -0.2148(4) 0.5817(3) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.5589 -0.1743 0.6246 0.065 Uiso 1 1 calc R . . . .
H23B H 0.4846 -0.2524 0.5931 0.065 Uiso 1 1 calc R . . . .
C24 C 0.4216(4) -0.1855(3) 0.4869(3) 0.0344(13) Uani 1 1 d . . . . .
H24A H 0.3338 -0.1868 0.4657 0.041 Uiso 1 1 calc R . . . .
H24B H 0.4419 -0.1342 0.4836 0.041 Uiso 1 1 calc R . . . .
C25 C 0.0440(5) -0.3225(3) 0.0295(3) 0.0393(13) Uani 1 1 d . U . . .
H25A H 0.0016 -0.3000 -0.0279 0.047 Uiso 1 1 calc R . . . .
H25B H -0.0073 -0.3107 0.0449 0.047 Uiso 1 1 calc R . . . .
C26 C 0.0566(6) -0.4056(3) 0.0268(4) 0.0597(18) Uani 1 1 d . U . . .
H26A H -0.0200 -0.4264 -0.0303 0.072 Uiso 1 1 calc R . . . .
H26B H 0.0680 -0.4306 0.0740 0.072 Uiso 1 1 calc R . . . .
C27 C 0.1783(6) -0.4127(4) 0.0406(5) 0.085(3) Uani 1 1 d . U . . .
H27A H 0.2258 -0.4586 0.0725 0.101 Uiso 1 1 calc R . . . .
H27B H 0.1558 -0.4126 -0.0160 0.101 Uiso 1 1 calc R . . . .
C28 C 0.2587(5) -0.3449(3) 0.0949(3) 0.0443(15) Uani 1 1 d . U . . .
H28A H 0.3363 -0.3597 0.1551 0.053 Uiso 1 1 calc R . . . .
H28B H 0.2871 -0.3191 0.0683 0.053 Uiso 1 1 calc R . . . .
C29 C 0.0017(5) -0.1197(4) 0.0490(3) 0.0490(17) Uani 1 1 d . . . . .
H29A H -0.0255 -0.1413 -0.0050 0.059 Uiso 1 1 calc R . . . .
H29B H 0.0867 -0.0956 0.0819 0.059 Uiso 1 1 calc R . . . .
C30 C -0.0983(5) -0.0638(3) 0.0266(3) 0.0484(17) Uani 1 1 d . . . . .
H30A H -0.1423 -0.0393 -0.0300 0.058 Uiso 1 1 calc R . . . .
H30B H -0.0586 -0.0260 0.0729 0.058 Uiso 1 1 calc R . . . .
C31 C -0.1925(5) -0.1141(3) 0.0217(3) 0.0421(15) Uani 1 1 d . . . . .
H31A H -0.2447 -0.0855 0.0291 0.050 Uiso 1 1 calc R . . . .
H31B H -0.2509 -0.1416 -0.0341 0.050 Uiso 1 1 calc R . . . .
C32 C -0.0974(4) -0.1658(3) 0.0995(3) 0.0309(12) Uani 1 1 d . . . . .
H32A H -0.0654 -0.1430 0.1544 0.037 Uiso 1 1 calc R . . . .
H32B H -0.1398 -0.2131 0.0909 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S1 3.2554(11) . ?
Ba1 S2 3.3459(12) . ?
Ba1 S3 3.4494(12) . ?
Ba1 S4 3.2728(12) . ?
Ba1 O1 2.711(2) . ?
Ba1 O2 2.794(3) . ?
Ba1 O3 2.797(3) . ?
S1 C5 1.722(5) . ?
S2 C10 1.712(4) . ?
S3 C11 1.705(4) . ?
S4 C20 1.711(5) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B1 N1 1.570(6) . ?
B1 N2 1.558(6) . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
B2 N3 1.545(5) . ?
B2 N4 1.605(6) . ?
N1 C1 1.361(6) . ?
N1 C5 1.359(6) . ?
N2 C6 1.373(6) . ?
N2 C10 1.374(5) . ?
N3 C11 1.386(5) . ?
N3 C15 1.363(5) . ?
N4 C16 1.361(5) . ?
N4 C20 1.380(6) . ?
O1 C21 1.443(5) . ?
O1 C24 1.441(6) . ?
O2 C25 1.431(5) . ?
O2 C28 1.447(6) . ?
O3 C29 1.452(6) . ?
O3 C32 1.452(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(6) . ?
C11 C12 1.411(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.411(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.352(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.501(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.517(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.494(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.503(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.499(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.496(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.521(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.503(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ba1 S2 102.43(3) . . ?
S1 Ba1 S3 74.66(3) . . ?
S1 Ba1 S4 163.05(3) . . ?
S2 Ba1 S3 154.43(3) . . ?
S4 Ba1 S2 75.42(3) . . ?
S4 Ba1 S3 99.86(3) . . ?
O1 Ba1 S1 83.62(9) . . ?
O1 Ba1 S2 77.31(8) . . ?
O1 Ba1 S3 77.12(8) . . ?
O1 Ba1 S4 79.50(9) . . ?
O1 Ba1 O2 148.94(11) . . ?
O1 Ba1 O3 142.01(11) . . ?
O2 Ba1 S1 76.09(7) . . ?
O2 Ba1 S2 129.67(8) . . ?
O2 Ba1 S3 74.99(8) . . ?
O2 Ba1 S4 118.53(7) . . ?
O2 Ba1 O3 69.05(9) . . ?
O3 Ba1 S1 119.81(7) . . ?
O3 Ba1 S2 68.99(7) . . ?
O3 Ba1 S3 134.99(7) . . ?
O3 Ba1 S4 75.57(7) . . ?
C5 S1 Ba1 90.49(14) . . ?
C10 S2 Ba1 118.34(15) . . ?
C11 S3 Ba1 117.46(14) . . ?
C20 S4 Ba1 94.67(15) . . ?
H1A B1 H1B 107.9 . . ?
N1 B1 H1A 109.2 . . ?
N1 B1 H1B 109.2 . . ?
N2 B1 H1A 109.2 . . ?
N2 B1 H1B 109.2 . . ?
N2 B1 N1 112.1(4) . . ?
H2A B2 H2B 108.1 . . ?
N3 B2 H2A 109.6 . . ?
N3 B2 H2B 109.6 . . ?
N3 B2 N4 110.3(4) . . ?
N4 B2 H2A 109.6 . . ?
N4 B2 H2B 109.6 . . ?
C1 N1 B1 120.4(4) . . ?
C5 N1 B1 119.3(4) . . ?
C5 N1 C1 120.1(4) . . ?
C6 N2 B1 117.0(3) . . ?
C6 N2 C10 120.7(4) . . ?
C10 N2 B1 122.2(4) . . ?
C11 N3 B2 122.7(3) . . ?
C15 N3 B2 118.1(3) . . ?
C15 N3 C11 119.0(4) . . ?
C16 N4 B2 121.3(4) . . ?
C16 N4 C20 119.2(4) . . ?
C20 N4 B2 119.1(3) . . ?
C21 O1 Ba1 125.5(3) . . ?
C24 O1 Ba1 124.9(3) . . ?
C24 O1 C21 109.6(3) . . ?
C25 O2 Ba1 117.6(3) . . ?
C25 O2 C28 106.7(4) . . ?
C28 O2 Ba1 123.7(3) . . ?
C29 O3 Ba1 122.1(3) . . ?
C32 O3 Ba1 122.0(2) . . ?
C32 O3 C29 107.4(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(5) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 S1 121.9(3) . . ?
N1 C5 C4 117.7(4) . . ?
C4 C5 S1 120.4(4) . . ?
N2 C6 H6 118.7 . . ?
C7 C6 N2 122.7(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
N2 C10 S2 122.7(3) . . ?
N2 C10 C9 116.4(4) . . ?
C9 C10 S2 120.8(3) . . ?
N3 C11 S3 121.1(3) . . ?
N3 C11 C12 117.1(4) . . ?
C12 C11 S3 121.8(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 121.7 . . ?
C15 C14 C13 116.5(5) . . ?
C15 C14 H14 121.7 . . ?
N3 C15 H15 117.6 . . ?
C14 C15 N3 124.9(4) . . ?
C14 C15 H15 117.6 . . ?
N4 C16 H16 118.5 . . ?
N4 C16 C17 122.9(4) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.3(5) . . ?
C20 C19 H19 118.9 . . ?
N4 C20 S4 120.4(3) . . ?
N4 C20 C19 117.7(4) . . ?
C19 C20 S4 121.8(4) . . ?
O1 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
O1 C21 C22 105.4(4) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C21 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 C21 102.0(5) . . ?
C23 C22 H22A 111.4 . . ?
C23 C22 H22B 111.4 . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C22 C23 C24 102.9(5) . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
O1 C24 C23 105.8(4) . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O2 C25 H25A 110.7 . . ?
O2 C25 H25B 110.7 . . ?
O2 C25 C26 105.0(4) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 C27 102.6(6) . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 C26 104.1(5) . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
O2 C28 C27 107.7(5) . . ?
O2 C28 H28A 110.2 . . ?
O2 C28 H28B 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O3 C29 H29A 110.3 . . ?
O3 C29 H29B 110.3 . . ?
O3 C29 C30 106.9(4) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
C29 C30 C31 101.3(4) . . ?
H30A C30 H30B 109.3 . . ?
C31 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 C30 101.2(4) . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
O3 C32 C31 105.9(4) . . ?
O3 C32 H32A 110.5 . . ?
O3 C32 H32B 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 S1 C5 N1 -58.7(4) . . . . ?
Ba1 S1 C5 C4 121.9(4) . . . . ?
Ba1 S2 C10 N2 -28.5(5) . . . . ?
Ba1 S2 C10 C9 153.2(3) . . . . ?
Ba1 S3 C11 N3 -29.8(4) . . . . ?
Ba1 S3 C11 C12 151.7(3) . . . . ?
Ba1 S4 C20 N4 -54.2(3) . . . . ?
Ba1 S4 C20 C19 124.4(4) . . . . ?
Ba1 O1 C21 C22 168.0(3) . . . . ?
Ba1 O1 C24 C23 168.2(3) . . . . ?
Ba1 O2 C25 C26 -112.0(4) . . . . ?
Ba1 O2 C28 C27 127.9(4) . . . . ?
Ba1 O3 C29 C30 -138.0(3) . . . . ?
Ba1 O3 C32 C31 164.6(3) . . . . ?
S3 C11 C12 C13 175.9(4) . . . . ?
B1 N1 C1 C2 -170.3(4) . . . . ?
B1 N1 C5 S1 -11.2(6) . . . . ?
B1 N1 C5 C4 168.2(4) . . . . ?
B1 N2 C6 C7 173.1(4) . . . . ?
B1 N2 C10 S2 9.0(6) . . . . ?
B1 N2 C10 C9 -172.6(4) . . . . ?
B2 N3 C11 S3 8.9(6) . . . . ?
B2 N3 C11 C12 -172.5(4) . . . . ?
B2 N3 C15 C14 174.1(5) . . . . ?
B2 N4 C16 C17 -170.2(4) . . . . ?
B2 N4 C20 S4 -13.9(5) . . . . ?
B2 N4 C20 C19 167.4(4) . . . . ?
N1 B1 N2 C6 103.8(4) . . . . ?
N1 B1 N2 C10 -80.4(5) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N2 B1 N1 C1 -6.6(6) . . . . ?
N2 B1 N1 C5 178.8(3) . . . . ?
N2 C6 C7 C8 0.6(7) . . . . ?
N3 B2 N4 C16 -5.1(5) . . . . ?
N3 B2 N4 C20 -177.9(3) . . . . ?
N3 C11 C12 C13 -2.6(7) . . . . ?
N4 B2 N3 C11 -80.9(5) . . . . ?
N4 B2 N3 C15 103.1(4) . . . . ?
N4 C16 C17 C18 1.8(7) . . . . ?
O1 C21 C22 C23 31.9(6) . . . . ?
O2 C25 C26 C27 -37.8(6) . . . . ?
O3 C29 C30 C31 -32.1(5) . . . . ?
C1 N1 C5 S1 174.2(3) . . . . ?
C1 N1 C5 C4 -6.3(6) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 S1 -175.7(4) . . . . ?
C3 C4 C5 N1 4.8(7) . . . . ?
C5 N1 C1 C2 4.2(7) . . . . ?
C6 N2 C10 S2 -175.2(3) . . . . ?
C6 N2 C10 C9 3.1(7) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 S2 177.0(4) . . . . ?
C8 C9 C10 N2 -1.4(7) . . . . ?
C10 N2 C6 C7 -2.9(7) . . . . ?
C11 N3 C15 C14 -2.1(7) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C13 C14 C15 N3 -0.4(7) . . . . ?
C15 N3 C11 S3 -175.1(3) . . . . ?
C15 N3 C11 C12 3.5(6) . . . . ?
C16 N4 C20 S4 173.1(3) . . . . ?
C16 N4 C20 C19 -5.6(6) . . . . ?
C16 C17 C18 C19 -2.9(7) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 S4 -174.2(4) . . . . ?
C18 C19 C20 N4 4.5(7) . . . . ?
C20 N4 C16 C17 2.6(6) . . . . ?
C21 O1 C24 C23 -10.1(6) . . . . ?
C21 C22 C23 C24 -37.3(6) . . . . ?
C22 C23 C24 O1 30.1(6) . . . . ?
C24 O1 C21 C22 -13.7(6) . . . . ?
C25 O2 C28 C27 -13.5(6) . . . . ?
C25 C26 C27 C28 28.6(7) . . . . ?
C26 C27 C28 O2 -10.2(7) . . . . ?
C28 O2 C25 C26 32.1(6) . . . . ?
C29 O3 C32 C31 16.2(5) . . . . ?
C29 C30 C31 C32 40.6(5) . . . . ?
C30 C31 C32 O3 -35.6(5) . . . . ?
C32 O3 C29 C30 10.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6469(11)
2 0.3531(11)

